MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00168324

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C19H21NO5S/c1-14-6-7-17(12-15(14)2)25-19(21)16-4-3-5-18(13-16)26(22,23)20-8-10-24-11-9-20/h3-7,12-13H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8392 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.65182	SlogP: 2.54354	Reactive groups: 0

Topological Properties
Globularity: 0.0414045	Sterimol/B1: 2.92798	Sterimol/B2: 3.2918	Sterimol/B3: 4.57
Sterimol/B4: 7.31305	Sterimol/L: 18.2215

Surface and Volume Properties
Accessible surface: 624.284	Positive charged surface: 390.415	Negative charged surface: 233.869	Volume: 343.125
Hydrophobic surface: 525.892	Hydrophilic surface: 98.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.